PUBCHEM-ZINC03650393

MMsINC code: MMs03033823

• Type: Neutral
• Formula: C₅H₈O₅
• SMILES: OC(C(O)C(O)=O)C(=O)C
• InChI: InChI=1/C5H8O5/c1-2(6)3(7)4(8)5(9)10/h3-4,7-8H,1H3,(H,9,10)/t3-,4-/m0/s1

Potential Energy
Epot(MMFF94)=27.014 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 148.114 g/mol
• logS: 0.47999
• SlogP: -1.6182
• Reactive groups: 0

Topological Properties

• Globularity: 0.111925
• Sterimol/B1: 2.7613
• Sterimol/B2: 3.11685
• Sterimol/B3: 3.14253
• Sterimol/B4: 3.90821
• Sterimol/L: 10.128

Surface and Volume Properties

• Accessible surface: 304.555
• Positive charged surface: 176.558
• Negative charged surface: 127.997
• Volume: 123.75
• Hydrophobic surface: 101.983
• Hydrophilic surface: 202.572

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1